2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole

C30H23N4OS+ — CID 54322246

IUPAC2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole
SMILESC[N+]1(c2ncc(-c3ccc4ccccc4c3)[nH]2)C=CC=C1c1c(-c2ccc[nH]2)csc1-c1ccco1
InChIInChI=1S/C30H23N4OS/c1-34(30-32-18-25(33-30)22-13-12-20-7-2-3-8-21(20)17-22)15-5-10-26(34)28-23(24-9-4-14-31-24)19-36-29(28)27-11-6-16-35-27/h2-19,31H,1H3,(H,32,33)/q+1
InChIKeyAGTYRATULVGARA-UHFFFAOYSA-N
MW487.61 g/mol
LogP8.05
Rot. Bonds5

About 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole

2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole (PubChem CID 54322246) has the molecular formula C30H23N4OS+ and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole.

Molecular Properties

Compound Name2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole
PubChem CID54322246
Molecular FormulaC30H23N4OS+
Molecular Weight487.61 g/mol
Exact Mass487.16
IUPAC Name2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole
SMILESC[N+]1(c2ncc(-c3ccc4ccccc4c3)[nH]2)C=CC=C1c1c(-c2ccc[nH]2)csc1-c1ccco1
InChIInChI=1S/C30H23N4OS/c1-34(30-32-18-25(33-30)22-13-12-20-7-2-3-8-21(20)17-22)15-5-10-26(34)28-23(24-9-4-14-31-24)19-36-29(28)27-11-6-16-35-27/h2-19,31H,1H3,(H,32,33)/q+1
InChIKeyAGTYRATULVGARA-UHFFFAOYSA-N
XLogP8.05
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]thiophene-2-carboxamide
CID 16662472
2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
2-[2-(furan-2-yl)-1-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-5-pyrrolidin-1-yl-3-thiophen-2-yl-2H-pyridin-4-yl]-1,3-thiazole
CID 91088625
2-[2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-pyrrol-2-yl)-3-thiophen-2-ylpiperazin-2-yl]-1,3-thiazole
CID 91291255
2-[3-(furan-2-yl)-2-(5-methyl-1H-imidazol-2-yl)-4-pyridin-2-ylphenyl]-1,3-thiazole
CID 91488740
methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123767579
2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
CID 129019245
2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
CID 129019293
5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole
CID 129019346
4-(furan-2-yl)-2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-5-pyridin-2-yl-1-pyrimidin-2-yl-3-thiophen-2-yl-3H-indole
CID 140998691
2-[4-(furan-2-yl)-2-(1H-imidazol-2-yl)-5-thiophen-2-yl-3-pyridinyl]-1,3-thiazole
CID 141017837

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole?
The IUPAC name of 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole (CID 54322246) is 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole.
What is the SMILES notation for 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole?
The canonical SMILES for 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole is C[N+]1(c2ncc(-c3ccc4ccccc4c3)[nH]2)C=CC=C1c1c(-c2ccc[nH]2)csc1-c1ccco1.
What is the InChIKey of 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole?
The InChIKey is AGTYRATULVGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N4OS/c1-34(30-32-18-25(33-30)22-13-12-20-7-2-3-8-21(20)17-22)15-5-10-26(34)28-23(24-9-4-14-31-24)19-36-29(28)27-11-6-16-35-27/h2-19,31H,1H3,(H,32,33)/q+1.
What are the key properties of 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole?
2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole has a molecular weight of 487.61 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole is sourced from PubChem (CID 54322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).